N-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide

C12H9BrN2O4 — CID 17146681

IUPACN-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide
SMILESO=C(NCc1ccccc1Br)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H9BrN2O4/c13-9-4-2-1-3-8(9)7-14-12(16)10-5-6-11(19-10)15(17)18/h1-6H,7H2,(H,14,16)
InChIKeyOOABYAITBSXEDT-UHFFFAOYSA-N
MW325.12 g/mol
LogP2.88
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide

N-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide (PubChem CID 17146681) has the molecular formula C12H9BrN2O4 and a molecular weight of 325.12 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide
PubChem CID17146681
Molecular FormulaC12H9BrN2O4
Molecular Weight325.12 g/mol
Exact Mass323.97
IUPAC NameN-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide
SMILESO=C(NCc1ccccc1Br)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C12H9BrN2O4/c13-9-4-2-1-3-8(9)7-14-12(16)10-5-6-11(19-10)15(17)18/h1-6H,7H2,(H,14,16)
InChIKeyOOABYAITBSXEDT-UHFFFAOYSA-N
XLogP2.88
TPSA85.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromophenyl)methyl]-N-methyl-5-nitrofuran-2-carboxamide
CID 34867078
N-[(4-chlorophenyl)methyl]-5-nitrofuran-2-carboxamide
CID 17146050
5-nitro-N-(2-sulfamoylethyl)furan-2-carboxamide
CID 61129714
2-[(5-nitrofuran-2-carbonyl)amino]acetic acid
CID 2079408
N-(2-chloroethyl)-5-nitrofuran-2-carboxamide
CID 114294133
N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-5-nitrofuran-2-carboxamide
CID 51196836
N-[(3-methylphenyl)methyl]-5-nitrofuran-2-carboxamide
CID 34164755
N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-nitrofuran-2-carboxamide
CID 42358565
N-[2-(methylamino)ethyl]-5-nitrofuran-2-carboxamide
CID 62658342
N-(5-bromopentyl)-5-nitrofuran-2-carboxamide
CID 107321741
N-[2-(methylaminomethyl)phenyl]-5-nitrofuran-2-carboxamide
CID 43600991
N-[(2-bromophenyl)methyl]-1,2-oxazole-5-carboxamide
CID 61413770

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide (CID 17146681) is N-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide is O=C(NCc1ccccc1Br)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of N-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide?
The InChIKey is OOABYAITBSXEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4/c13-9-4-2-1-3-8(9)7-14-12(16)10-5-6-11(19-10)15(17)18/h1-6H,7H2,(H,14,16).
What are the key properties of N-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide?
N-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide has a molecular weight of 325.12 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 17146681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).